[2-(benzenesulfonyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-cyclobutylmethanone

C28H33N3O5S — CID 142475653

About [2-(benzenesulfonyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-cyclobutylmethanone

[2-(benzenesulfonyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-cyclobutylmethanone (PubChem CID 142475653) has the molecular formula C28H33N3O5S and a molecular weight of 523.66 g/mol. Its IUPAC name is [2-(benzenesulfonyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-cyclobutylmethanone.

Molecular Properties

• Compound Name: [2-(benzenesulfonyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-cyclobutylmethanone
• PubChem CID: 142475653
• Molecular Formula: C28H33N3O5S
• Molecular Weight: 523.66 g/mol
• Exact Mass: 523.21
• IUPAC Name: [2-(benzenesulfonyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-cyclobutylmethanone
• SMILES: COc1ccc2c3c([nH]c2c1)C(CO)N(S(=O)(=O)c1ccccc1)CC31CCN(C(=O)C2CCC2)CC1
• InChI: InChI=1S/C28H33N3O5S/c1-36-20-10-11-22-23(16-20)29-26-24(17-32)31(37(34,35)21-8-3-2-4-9-21)18-28(25(22)26)12-14-30(15-13-28)27(33)19-6-5-7-19/h2-4,8-11,16,19,24,29,32H,5-7,12-15,17-18H2,1H3
• InChIKey: FDOIWKVIMPZGRC-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 102.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.66
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-(benzenesulfonyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-cyclobutylmethanone?

The IUPAC name of [2-(benzenesulfonyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-cyclobutylmethanone (CID 142475653) is [2-(benzenesulfonyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-cyclobutylmethanone.

What is the SMILES notation for [2-(benzenesulfonyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-cyclobutylmethanone?

The canonical SMILES for [2-(benzenesulfonyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-cyclobutylmethanone is COc1ccc2c3c([nH]c2c1)C(CO)N(S(=O)(=O)c1ccccc1)CC31CCN(C(=O)C2CCC2)CC1.

What is the InChIKey of [2-(benzenesulfonyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-cyclobutylmethanone?

The InChIKey is FDOIWKVIMPZGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O5S/c1-36-20-10-11-22-23(16-20)29-26-24(17-32)31(37(34,35)21-8-3-2-4-9-21)18-28(25(22)26)12-14-30(15-13-28)27(33)19-6-5-7-19/h2-4,8-11,16,19,24,29,32H,5-7,12-15,17-18H2,1H3.

What are the key properties of [2-(benzenesulfonyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-cyclobutylmethanone?

[2-(benzenesulfonyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-cyclobutylmethanone has a molecular weight of 523.66 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(benzenesulfonyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-cyclobutylmethanone is sourced from PubChem (CID 142475653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).